N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide

C21H20N4O5S — CID 71828808

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
SMILESCOc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc4ccccc4s3)C2=O)cc1OC
InChIInChI=1S/C21H20N4O5S/c1-29-15-8-7-12(9-16(15)30-2)11-25-19(27)14(23-21(25)28)10-18(26)24-20-22-13-5-3-4-6-17(13)31-20/h3-9,14H,10-11H2,1-2H3,(H,23,28)(H,22,24,26)/t14-/m0/s1
InChIKeySZIHFBLUVNTRST-AWEZNQCLSA-N
MW440.48 g/mol
LogP2.76
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide (PubChem CID 71828808) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
PubChem CID71828808
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
SMILESCOc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc4ccccc4s3)C2=O)cc1OC
InChIInChI=1S/C21H20N4O5S/c1-29-15-8-7-12(9-16(15)30-2)11-25-19(27)14(23-21(25)28)10-18(26)24-20-22-13-5-3-4-6-17(13)31-20/h3-9,14H,10-11H2,1-2H3,(H,23,28)(H,22,24,26)/t14-/m0/s1
InChIKeySZIHFBLUVNTRST-AWEZNQCLSA-N
XLogP2.76
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71828705
2-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-quinolin-5-ylacetamide
CID 99871291
2-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
CID 162946269
2-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1H-indol-5-yl)acetamide
CID 99871300
2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-methylpropyl)acetamide
CID 75490972
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 71828189
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75357094
3-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 99870995
2-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 99871043
2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 91638329
methyl 2-[[2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 124864373
2-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 122169366

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide (CID 71828808) is N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide is COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc4ccccc4s3)C2=O)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide?
The InChIKey is SZIHFBLUVNTRST-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-29-15-8-7-12(9-16(15)30-2)11-25-19(27)14(23-21(25)28)10-18(26)24-20-22-13-5-3-4-6-17(13)31-20/h3-9,14H,10-11H2,1-2H3,(H,23,28)(H,22,24,26)/t14-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide is sourced from PubChem (CID 71828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).